1-[(2-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]pyridin-2-one

C25H24Cl2N4O2S — CID 133081103

IUPAC1-[(2-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]pyridin-2-one
SMILESCC(C)(C)C(=O)n1nc(-c2cccn(Cc3ccccc3Cl)c2=O)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C25H24Cl2N4O2S/c1-25(2,3)24(33)31-22(28-14-17-10-11-21(27)34-17)13-20(29-31)18-8-6-12-30(23(18)32)15-16-7-4-5-9-19(16)26/h4-13,28H,14-15H2,1-3H3
InChIKeyCAIJIVYDLIOSDS-UHFFFAOYSA-N
MW515.47 g/mol
LogP6.43
Rot. Bonds6

About 1-[(2-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]pyridin-2-one

1-[(2-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]pyridin-2-one (PubChem CID 133081103) has the molecular formula C25H24Cl2N4O2S and a molecular weight of 515.47 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]pyridin-2-one
PubChem CID133081103
Molecular FormulaC25H24Cl2N4O2S
Molecular Weight515.47 g/mol
Exact Mass514.10
IUPAC Name1-[(2-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]pyridin-2-one
SMILESCC(C)(C)C(=O)n1nc(-c2cccn(Cc3ccccc3Cl)c2=O)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C25H24Cl2N4O2S/c1-25(2,3)24(33)31-22(28-14-17-10-11-21(27)34-17)13-20(29-31)18-8-6-12-30(23(18)32)15-16-7-4-5-9-19(16)26/h4-13,28H,14-15H2,1-3H3
InChIKeyCAIJIVYDLIOSDS-UHFFFAOYSA-N
XLogP6.43
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.47
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]pyridin-2-one?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]pyridin-2-one (CID 133081103) is 1-[(2-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]pyridin-2-one.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]pyridin-2-one?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]pyridin-2-one is CC(C)(C)C(=O)n1nc(-c2cccn(Cc3ccccc3Cl)c2=O)cc1NCc1ccc(Cl)s1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]pyridin-2-one?
The InChIKey is CAIJIVYDLIOSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N4O2S/c1-25(2,3)24(33)31-22(28-14-17-10-11-21(27)34-17)13-20(29-31)18-8-6-12-30(23(18)32)15-16-7-4-5-9-19(16)26/h4-13,28H,14-15H2,1-3H3.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]pyridin-2-one?
1-[(2-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]pyridin-2-one has a molecular weight of 515.47 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]pyridin-2-one is sourced from PubChem (CID 133081103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).